(4aR,8aS)-1-(2-cyclohexylethyl)-6-[4-(piperidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 544906
• 分子式: C28H41N3O2
• 平均质量: 451.64404
• 单一同位素质量: 451.31987757
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C28H41N3O2/c32-27-14-11-24-21-30(19-16-26(24)31(27)20-15-22-7-3-1-4-8-22)28(33)23-9-12-25(13-10-23)29-17-5-2-6-18-29/h9-10,12-13,22,24,26H,1-8,11,14-21H2/t24-,26+/m1/s1
• InChIKey: RJLZLKLMSDIQDE-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[4-(piperidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[4-(piperidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-6-[4-(1-piperidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.220979
• LogD (pH = 7.4): 4.235622
• Log P: 4.2358117
• 摩尔折射率: 134.2858 cm^3
• 极化性: 51.26492 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.46
• LOG S: -5.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5